Identification and temporal behavior of radical intermediates formed during the combustion and pyrolysis of gaseous fuels: Kinetic pathways to soot formation. Final performance report, July 1, 1994--June 30, 1997

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The authors have developed software in-house to automate the processing of peak heights recorded from the shock tube: time-of-flight mass spectrometer (TOF) experiments in a format suitable for the modeling programs and have performed numerous ab initio calculations to provide energy barrier values and thermodynamic data for several key reactions in various reaction mechanisms. Each of the studies described here has contributed to the understanding of the detailed kinetics of the reactions of acyclic fuels, the thermal decompositions of aromatic ring compounds, the shock tube techniques dedicated to combustion science problems, and the role of theoretical chemistry in providing essential ...
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Description

The authors have developed software in-house to automate the processing of peak heights recorded from the shock tube: time-of-flight mass spectrometer (TOF) experiments in a format suitable for the modeling programs and have performed numerous ab initio calculations to provide energy barrier values and thermodynamic data for several key reactions in various reaction mechanisms. Each of the studies described here has contributed to the understanding of the detailed kinetics of the reactions of acyclic fuels, the thermal decompositions of aromatic ring compounds, the shock tube techniques dedicated to combustion science problems, and the role of theoretical chemistry in providing essential thermodynamic and kinetics information necessary for constructing plausible reaction mechanisms. The knowledge derived from these investigations is applicable not only to the area of pre-particle soot formation chemistry, but also to various incineration and coal pyrolysis problems.

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